[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate

C13H20O7 — CID 58503389

IUPAC[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
SMILESCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O7/c1-7(14)5-6-10-11(17-4)12(18-8(2)15)13(20-10)19-9(3)16/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyKHAGCXGKOLAEND-DAAZQVBGSA-N
MW288.30 g/mol
LogP0.59
Rot. Bonds6

About [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate

[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate (PubChem CID 58503389) has the molecular formula C13H20O7 and a molecular weight of 288.30 g/mol. Its IUPAC name is [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
PubChem CID58503389
Molecular FormulaC13H20O7
Molecular Weight288.30 g/mol
Exact Mass288.12
IUPAC Name[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate
SMILESCO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C13H20O7/c1-7(14)5-6-10-11(17-4)12(18-8(2)15)13(20-10)19-9(3)16/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13?/m1/s1
InChIKeyKHAGCXGKOLAEND-DAAZQVBGSA-N
XLogP0.59
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The IUPAC name of [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate (CID 58503389) is [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The canonical SMILES for [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate is CO[C@H]1[C@@H](CCC(C)=O)OC(OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
The InChIKey is KHAGCXGKOLAEND-DAAZQVBGSA-N. The full InChI is InChI=1S/C13H20O7/c1-7(14)5-6-10-11(17-4)12(18-8(2)15)13(20-10)19-9(3)16/h10-13H,5-6H2,1-4H3/t10-,11+,12-,13?/m1/s1.
What are the key properties of [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate?
[(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate has a molecular weight of 288.30 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-2-acetyloxy-4-methoxy-5-(3-oxobutyl)oxolan-3-yl] acetate is sourced from PubChem (CID 58503389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).